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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3025 52 A1 2973  
2 A1 2931 39 A1 2892  
3 A1 2927 61 A1 2866  
4 A1 2910 44 A1 2866  
5 A1 1435 -45 A1 1480  
6 A1 1422 -41 A1 1463  
7 A1 1409 -41 A1 1450  
8 A1 1347 -32 A1 1379  
9 A1 1299 -47 A1 1346  
10 A1 1120 -24 A1 1144  
11 A1 1035 -1 A1 1036  
12 A1 846 -21 A1 867  
13 A1 384 -17 A1 401  
14 A1 167 -12 A1 179  
15 A2 3022 55 A2 2967  
16 A2 2972 64 A2 2908  
17 A2 1426 -36 A2 1462  
18 A2 1267 -79 A2 1346  
19 A2 1207 -62 A2 1269  
20 A2 943 -50 A2 993  
21 A2 731 -35 A2 766  
22 A2 253 43 A2 210  
23 A2 105 -26 A2 131  
24 B1 3022 57 B1 2965  
25 B1 2985 55 B1 2930  
26 B1 2954 24 B1 2930  
27 B1 1426 -43 B1 1469  
28 B1 1264 -39 B1 1303  
29 B1 1152 -18 B1 1170  
30 B1 824 -34 B1 858  
31 B1 705 -22 B1 727  
32 B1 244 29 B1 215  
33 B1 112 24 B1 88  
34 B2 3025 60 B2 2965  
35 B2 2930 51 B2 2879  
36 B2 2923 57 B2 2866  
37 B2 1432 -44 B2 1476  
38 B2 1412 -44 B2 1456  
39 B2 1348 -41 B2 1389  
40 B2 1340 -39 B2 1379  
41 B2 1218 -51 B2 1269  
42 B2 1060 -13 B2 1073  
43 B2 1007 -17 B2 1024  
44 B2 905 -5 B2 910  
45 B2 377 -29 B2 406  
The calculated vibrational frequencies were scaled by 0.9525

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.